Relationship between bonding characteristic and thermal property of amorphous carbon structure: Ab initio molecular dynamics study

被引：13

作者：

Rao, Lixiang ^{[1
]}

Liu, Huan ^{[3
]}

Hu, Tianshi ^{[1
]}

Shao, Wei ^{[1
]}

Shi, Zhijun ^{[1
]}

Xing, Xiaolei ^{[2
]}

Zhou, Yefei ^{[2
]}

Yang, Qingxiang ^{[1
]}

机构：

[1] Yanshan Univ, Coll Mat Sci & Engn, Hebei Key Lab Optimizing Met Prod Technol & Perfo, State Key Lab Metastable Mat Sci Technol, Qinhuangdao 066004, Hebei, Peoples R China

[2] Yanshan Univ, Coll Mech Engn, Qinhuangdao 066004, Peoples R China

[3] Univ Sci & Technol Beijing, Coll Mat Sci & Engn, Beijing 100000, Peoples R China

来源：

基金：

中国国家自然科学基金;

关键词：

Ab initio molecular dynamics; Amorphization; Amorphous carbon; Bonding characteristic; Thermal stability; GENERALIZED GRADIENT APPROXIMATION; TOTAL-ENERGY CALCULATIONS; DIAMOND-LIKE CARBON; MECHANICAL-PROPERTIES; DLC COATINGS; EXCHANGE; FILMS; ALGORITHM; HYDROGEN;

D O I：

10.1016/j.diamond.2020.108211

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

In this study, the bonding characteristic and thermal property of amorphous carbon (a-C) structures with different densities (2.0, 2.3, 2.6, 2.9 and 3.2 g/cm(3)) were investigated using ab initio molecular dynamics (AIMD). The results show that all structural models with different densities constructed are amorphous structures with short-range order, long-range disorder and a weak anisotropy. With the increase of density of a-C structure, the content of sp(3)-C atoms and degree of amorphization increase. The residual stress of a-C structure also changes from tensile stress to compressive stress with the increase of density. For electronic property and bonding characteristic of a-C structure, with the increase of density of a-C structure, electronic density of states near E(f)y of a-C structure decreased gradually and the density of states near Ef is mainly contributed by electrons in 2p orbital of sp(2)-C atoms. With the increase of the density of a-C structure, number of bonds and 3D-nodes increase while the polarity of covalent bond in a-C structure decreases, which is due to the increase of sp(3)-C atoms. For the thermal stability of a-C structure, the increase of 3-D nodes and the decrease of polarity of covalent bond can improve the thermal stability of a-C structures carbon and the thermal stability of a-C structure with high density is higher than that with low density.

引用

页数：10

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